UPA Perpustakaan Universitas Jember

Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164

NDAGI, Umar - Personal Name

UM-164, a potent Src/p38 inhibitor, is a promising lead compound for developing
the first targeted therapeutic strategy against triple-negative breast cancer (TNBC). However,
lack of understanding of conformational features of UM-164 in complex with Src serves a
challenge in the rational design of novel Src dual inhibitors. Herein, we provide an in-depth
insight into conformational features of Src-UM-164 using different computational approaches.
This involved molecular dynamics (MD) simulation, principal component analysis (PCA),
thermodynamics calculations, dynamic cross-correlation (DCCM) analysis, and hydrogen
bond formation. Findings from this study revealed that (1) the binding of UM-164 to Src
induces a more stable and compact conformation; (2) the binding of UM-164 results in
increased correlation among the active site residue; (3) the presence of multiple phenyl rings
and fluorinated phenyl group in UM-164 contributes to the steric effect; (4) a relatively highbinding
free energy estimated for the Src-UM-164 system is affirmative of its experimental
potency; (5) hydrophobic packing contributes significantly to the drug binding in Src-UM-
164; and (6) observed increase in H-bond distance of interacting residue atoms and Dasatinib
compared to UM-164. Findings from this study can serve as a baseline in the design of novel
Src inhibitors with dual inhibitory properties.

EB00000003469K Available

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Molecular dynamics
Src
TNBC
UM-164
Dual kinase inhibitor and DFG-out

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Umar Ndagi...[et al.]

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Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164

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NPP. 3509212D1000001

Emergence of a Promising Lead Compound in the Treatment of Triple Negative Breast Cancer: An Insight into Conformational Features and Ligand Binding Landscape of c-Src Protein with UM-164

NDAGI, Umar - Personal Name

Series Title

Call Number

Publisher

Collation

Language

ISBN/ISSN

Classification

Content Type

Media Type

Carrier Type

Edition

Subject(s)

Specific Detail Info

Statement of Responsibility

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